Identification of Chinese Herbal Compounds with Potential as JAK3 Inhibitors

Table 2

Details of interactions between compounds and the JAK3 ATP-binding site.

JAK3 binding region residues	Nature of interaction
	CP690550	Cry	Ica	Ind
Leu828	Van der Waals	VDW	Electrostatic	Electrostatic
Gly829	Electrostatic	-	VDW	VDW
Lys830	Electrostatic	-	VDW	VDW
Gly831	Electrostatic	-	-	-
Gly834	Electrostatic	-	-	-
Ser835	Electrostatic	-	-	-
Val836	Electrostatic	VDW	VDW	VDW
Ala853	VDW	VDW	VDW	VDW
Lys855	VDW	-	-	-
Val884	VDW	-	VDW	-
Met902	VDW	VDW	VDW	-
Glu903	H-Bond	Electrostatic	H-Bond	-
Tyr904	VDW	VDW	VDW	VDW
Leu905	H-Bond	Electrostatic	H-Bond	VDW
Pro906	-	VDW	-	-
Gly908	-	VDW	Electrostatic	Electrostatic
Cys909	VDW	VDW	VDW	H-Bond
Arg953	VDW	-	Electrostatic	VDW
Asn954	VDW	-	Electrostatic	-
Ile955	VDW	-	-	-
Leu956	VDW	VDW	VDW	VDW
Ala966	VDW	VDW	H-Bond	-
Asp967	VDW	VDW	H-Bond	Electrostatic